CID 3654230

80531-15-3

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

C1OC2=C(O1)C=C(C=C2)C(=N)N

InChI

InChI=1S/C8H8N2O2/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10)

InChIKey

RZFQQMHSZJBVAP-UHFFFAOYSA-N

Compound name

1,3-benzodioxole-5-carboximidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 164.05858 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	165.065856	131.9
[M+Na]+	187.047798	139.4
[M-H]-	163.051304	137.5
[M+NH4]+	182.092403	151.8
[M+K]+	203.021738	139.4
[M+H-H2O]+	147.055840	126.4
[M+HCOO]-	209.056781	155.1
[M+CH3COO]-	223.072431	180.6
[M+Na-2H]-	185.033246	139.8
[M]+	164.05803142	130.3
[M]-	164.05912858	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe